| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy | |
| Cation | Neutral | Difference | Vertical | Difference | |||||||
|---|---|---|---|---|---|---|---|---|---|---|---|
| Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
| Hartrees | -531.4277114 | -531.8047578 | 0.3770465 | 0.0000000 | 531.8047578 | ||||||
| cm-1 | 406.5 | 319.4 | 87.2 | ||||||||
| eV | -14460.883 | 0.050 | -14460.833 | -14471.143 | 0.040 | -14471.104 | 10.260 | 0.011 | 10.271 | 0.000 | 14471.143 |